(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

C19H22N4OS — CID 95121544

IUPAC(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESCCN(CC)c1ccc([C@@H]2CC(=O)NCc3nc4sccn4c32)cc1
InChIInChI=1S/C19H22N4OS/c1-3-22(4-2)14-7-5-13(6-8-14)15-11-17(24)20-12-16-18(15)23-9-10-25-19(23)21-16/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyIDJJVDJJEHWEIC-HNNXBMFYSA-N
MW354.48 g/mol
LogP3.39
Rot. Bonds4

About (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (PubChem CID 95121544) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.

Molecular Properties

Compound Name(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
PubChem CID95121544
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESCCN(CC)c1ccc([C@@H]2CC(=O)NCc3nc4sccn4c32)cc1
InChIInChI=1S/C19H22N4OS/c1-3-22(4-2)14-7-5-13(6-8-14)15-11-17(24)20-12-16-18(15)23-9-10-25-19(23)21-16/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyIDJJVDJJEHWEIC-HNNXBMFYSA-N
XLogP3.39
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(13R)-13-[3-(2-methylphenyl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95136086
13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 50971489
(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95132771
(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95119616
(13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95149219
(13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95138133
4-methyl-13-(4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 50975009
2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione
CID 22239265
(14R)-4-methyl-14-[4-(trifluoromethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95135914
(14S)-14-(6-methoxy-3-pyridinyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95120911
14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50970285
7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 113303100

Frequently Asked Questions

What is the IUPAC name of (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The IUPAC name of (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (CID 95121544) is (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.
What is the SMILES notation for (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The canonical SMILES for (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is CCN(CC)c1ccc([C@@H]2CC(=O)NCc3nc4sccn4c32)cc1.
What is the InChIKey of (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The InChIKey is IDJJVDJJEHWEIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-3-22(4-2)14-7-5-13(6-8-14)15-11-17(24)20-12-16-18(15)23-9-10-25-19(23)21-16/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one has a molecular weight of 354.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is sourced from PubChem (CID 95121544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).